(1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine

C8H12N2 — CID 89339713

IUPAC(1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C=N/C(=C/N)C(=C)C
InChIInChI=1S/C8H12N2/c1-4-5-10-8(6-9)7(2)3/h4-6H,1-2,9H2,3H3/b8-6+,10-5+
InChIKeyQCJHVTZWCZCQDR-SOYUKNQTSA-N
MW136.20 g/mol
LogP1.62
Rot. Bonds3

About (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine

(1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine (PubChem CID 89339713) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine
PubChem CID89339713
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C=N/C(=C/N)C(=C)C
InChIInChI=1S/C8H12N2/c1-4-5-10-8(6-9)7(2)3/h4-6H,1-2,9H2,3H3/b8-6+,10-5+
InChIKeyQCJHVTZWCZCQDR-SOYUKNQTSA-N
XLogP1.62
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine (CID 89339713) is (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine is C=C/C=N/C(=C/N)C(=C)C.
What is the InChIKey of (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine?
The InChIKey is QCJHVTZWCZCQDR-SOYUKNQTSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-5-10-8(6-9)7(2)3/h4-6H,1-2,9H2,3H3/b8-6+,10-5+.
What are the key properties of (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine?
(1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine has a molecular weight of 136.20 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methyl-2-(prop-2-enylideneamino)buta-1,3-dien-1-amine is sourced from PubChem (CID 89339713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).